
 CHEMBL59840

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.7895   -0.8353    0.1351 C   0  0  0  0  0
    2.3305   -0.6327    0.1521 C   0  0  0  0  0
    2.8728   -1.3501    1.4160 C   0  0  0  0  0
    4.3905   -1.4014    1.5545 C   0  0  0  0  0
    5.0085   -0.0936    1.8529 C   0  0  0  0  0
    5.8561    0.1399    2.8353 N   0  0  0  0  0
    6.2324    1.4467    2.7225 N   0  0  0  0  0
    5.6351    2.0195    1.6926 N   0  0  0  0  0
    4.8436    1.0707    1.1472 N   0  0  0  0  0
    3.9886    1.3878   -0.0042 C   0  0  0  0  0
    2.5434    0.8973    0.2202 C   0  0  0  0  0
    4.5775    0.7877   -1.3015 C   0  0  0  0  0
    4.0523   -0.5616   -1.7381 C   0  0  0  0  0
    2.9839   -1.2217   -1.0990 C   0  0  0  0  0
    2.5831   -2.4803   -1.5955 C   0  0  0  0  0
    3.2028   -3.0404   -2.7101 C   0  0  0  0  0
    4.2387   -2.3830   -3.3482 C   0  0  0  0  0
    4.6627   -1.1498   -2.8632 C   0  0  0  0  0
    2.8178   -4.2504   -3.2061 O   0  0  0  0  0
    3.9341    2.9469   -0.1733 C   0  0  0  0  0
    3.0685    3.3282   -1.2515 O   0  0  0  0  0
    3.0208    4.7410   -1.4135 C   0  0  0  0  0
    0.3473   -0.4558   -0.7938 H   0  0  0  0  0
    0.3160   -0.3064    0.9712 H   0  0  0  0  0
    0.5030   -1.8881    0.2304 H   0  0  0  0  0
    2.5186   -2.3907    1.4134 H   0  0  0  0  0
    2.4385   -0.8892    2.3140 H   0  0  0  0  0
    4.8702   -1.8518    0.6799 H   0  0  0  0  0
    4.6219   -2.0785    2.3879 H   0  0  0  0  0
    1.8988    1.3493   -0.5471 H   0  0  0  0  0
    2.1703    1.2794    1.1815 H   0  0  0  0  0
    5.6712    0.7236   -1.2134 H   0  0  0  0  0
    4.3808    1.4607   -2.1463 H   0  0  0  0  0
    1.7898   -3.0348   -1.1040 H   0  0  0  0  0
    4.7156   -2.8266   -4.2168 H   0  0  0  0  0
    5.4790   -0.6404   -3.3729 H   0  0  0  0  0
    2.0625   -4.5756   -2.6902 H   0  0  0  0  0
    4.9359    3.3436   -0.3848 H   0  0  0  0  0
    3.5620    3.4147    0.7481 H   0  0  0  0  0
    2.3560    4.9677   -2.2511 H   0  0  0  0  0
    4.0161    5.1346   -1.6404 H   0  0  0  0  0
    2.6225    5.2155   -0.5118 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 11  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 20  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59840

>  <PubChem CID>
10851779

>  <Formula>
C16H20N4O2

>  <Molecular Weight>
300.362000

>  <IUPAC Name>


>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC12CCC3=NN=NN3C(C1)(CC4=C2C=C(C=C4)O)COC

>  <Isomeric SMILES>
C[C@@]12CCC3=NN=NN3[C@@](C1)(CC4=C2C=C(C=C4)O)COC

>  <InChI Std. ID>
InChI=1S/C16H20N4O2/c1-15-6-5-14-17-18-19-20(14)16(9-15,10-22-2)8-11-3-4-12(21)7-13(11)15/h3-4,7,21H,5-6,8-10H2,1-2H3/t15-,16-/m1/s1

>  <InChI Key>
KHRGJUMOPONGBN-HZPDHXFCSA-N

